[Pw_forum] error on phonon calculation (root not converged)

[Eyvaz Isaev]

Hi,

Try small alpha_mix, say 0.1. Besides, your tr2_ph =
1e-18 seems to be extremly small. By default it is  
tr2_ph = 1e-10. Try this one and then check what
happens for reduced threshold. 

Bests,
Eyvaz.

--- Liping YU <lyu7 at ncsu.edu> wrote:

> Dear PWSCF users,
> I am performing some calculation on phonons of
> SrTiO3 by using PWSCF
> (ver3.0).
> I run SCF first and then do PH.x at gamma point. The
> convergence in scf
> calculation
> was reached. However during PH.x, I got the message
> like
> "kpoint 1 ibnd 81 solve_linter: root not converged
> 0.145E+30".
> pls see the detail of this in the follwed output
> file (the first
> occurance of this message
> was highlighted). Thanks for your advice.
> 
> liping
> 
> ================ input file for ph.x
> ===================
> '2*2*1 cb srtio3'
> &inputph
> prefix = 'cb-st'
> amass(1) = 87.620
> amass(2) = 47.86700
> amass(3) = 16.0
> tr2_ph = 1e-18
> trans = .true.
> zue = .true.
> epsil = .true.
> fildyn = 'cb-st.221.dynG'
> iverbosity = 1
> outdir='./tmp/'
> 0.0 0.0 0.0
> 
> ================ input file for scf
> ======================
> &CONTROL
> title = 'scf on cubic perovskite SrTiO3' ,
> calculation = 'scf' ,
> restart_mode = 'from_scratch' ,
> outdir = './tmp/' ,
> pseudo_dir = '../../pseudo/' ,
> prefix = 'cb-st' ,
> tstress = .true. ,
> tprnfor = .true. ,
> /
> &SYSTEM
> ibrav = 6,
> celldm(1) = 14.55327346
> celldm(3) = 0.5
> nat = 20,
> ntyp = 3,
> ecutwfc = 30 ,
> ecutrho = 270 ,
> /
> &ELECTRONS
> conv_thr = 1.D-8 ,
> /
> ATOMIC_SPECIES
> Sr 87.62000 038-Sr-ca-sp-vgrp.uspp.UPF
> Ti 47.86700 022-Ti-ca-sp-vgrp.uspp.UPF
> O 16.00000 008-O-ca--vgrp.uspp.UPF
> ATOMIC_POSITIONS crystal
> Sr 0.00 0.00 0.00
> Sr 0.50 0.00 0.00
> Sr 0.00 0.50 0.00
> Sr 0.50 0.50 0.00
> O 0.25 0.25 0.00
> O 0.25 0.75 0.00
> O 0.75 0.25 0.00
> O 0.75 0.75 0.00
> Ti 0.25 0.25 0.5
> Ti 0.25 0.75 0.5
> Ti 0.75 0.25 0.5
> Ti 0.75 0.75 0.5
> O 0.00 0.25 0.5
> O 0.00 0.75 0.5
> O 0.50 0.25 0.5
> O 0.50 0.75 0.5
> O 0.25 0.00 0.5
> O 0.75 0.00 0.5
> O 0.25 0.50 0.5
> O 0.75 0.50 0.5
> K_POINTS automatic
> 4 4 8 0 0 0
> 
> ===================== output file of runing ph.x
> ============================== Program PHONON v.3.0
> starts ...
> Today is 5Apr2006 at 22: 2:27
> 
> Parallel version (MPI)
> 
> Number of processors in use: 32
> K-points division: npool = 4
> R & G space division: proc/pool = 8
> 
> Ultrasoft (Vanderbilt) Pseudopotentials
> 
> Reading file cb-st.save ... only dimensions
> read complete
> 
> Reading file cb-st.save ... all except wavefuctions
> read complete
> 
> Planes per process (thick) : nr3 = 40 npp = 5
> ncplane = 6400
> 
> Planes per process (smooth): nr3s= 28 npps= 4
> ncplanes= 3136
> 
> Proc/ planes cols G planes cols G columns G
> Pool (dense grid) (smooth grid) (wavefct grid)
> 1 5 567 14421 4 253 4261 74 698
> 2 5 567 14421 4 254 4264 75 699
> 3 5 567 14421 4 253 4257 76 698
> 4 5 569 14421 4 253 4261 76 698
> 5 5 569 14421 3 253 4265 75 697
> 6 5 569 14421 3 253 4269 75 697
> 7 5 569 14421 3 253 4263 75 697
> 8 5 568 14420 3 253 4265 75 697
> 0 40 4545 115367 28 2025 34105 601 5581
> 
> 
> nbndx = 80 nbnd = 80 natomwfc = 108 npwx = 542
> nelec = 160.00 nkb = 240 ngl = 1003
> autoval = -.5378E+01
> Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000
> 0.00000 0.00000)
> Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000
> 0.00000 0.00000)
> Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000
> 0.00000 0.00000)
> Real(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000
> 0.00000 0.00000)
> .......
> .......
> .......
> Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000
> 0.00000 0.00000)
> Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000
> 0.00000 0.00000)
> Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000
> 0.00000 0.00000)
> Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000
> 0.00000 0.00000)
> Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000
> 0.00000 0.00000)
> 
> '2*2*1 cb srtio3'
> 
> crystal is
> 
> bravais-lattice index = 6
> lattice parameter (a_0) = 14.5533 a.u.
> unit-cell volume = 1541.1754 (a.u.)^3
> number of atoms/cell = 20
> number of atomic types = 3
> kinetic-energy cut-off = 30.0000 Ry
> charge density cut-off = 270.0000 Ry
> convergence threshold = 1.0E-18
> beta = 0.7000
> number of iterations used = 4
> 
> celldm(1)= 14.55327 celldm(2)= 0.00000 celldm(3)=
> 0.50000
> celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)=
> 0.00000
> 
> crystal axes: (cart. coord. in units of a_0)
> a(1) = ( 1.0000 0.0000 0.0000 )
> a(2) = ( 0.0000 1.0000 0.0000 )
> a(3) = ( 0.0000 0.0000 0.5000 )
> 
> reciprocal axes: (cart. coord. in units 2 pi/a_0)
> b(1) = ( 1.0000 0.0000 0.0000 )
> b(2) = ( 0.0000 1.0000 0.0000 )
> b(3) = ( 0.0000 0.0000 2.0000 )
> 
> 
> Atoms inside the unit cell:
> 
> Cartesian axes
> 
> site n. atom mass positions (a_0 units)
> 1 Sr 87.6200 tau( 1) = ( 0.00000 0.00000 0.00000 )
> 2 Sr 87.6200 tau( 2) = ( 0.50000 0.00000 0.00000 )
> 3 Sr 87.6200 tau( 3) = ( 0.00000 0.50000 0.00000 )
> 4 Sr 87.6200 tau( 4) = ( 0.50000 0.50000 0.00000 )
> 5 O 16.0000 tau( 5) = ( 0.25000 0.25000 0.00000 )
> 6 O 16.0000 tau( 6) = ( 0.25000 0.75000 0.00000 )
> 7 O 16.0000 tau( 7) = ( 0.75000 0.25000 0.00000 )
> 8 O 16.0000 tau( 8) = ( 0.75000 0.75000 0.00000 )
> 9 Ti 47.8670 tau( 9) = ( 0.25000 0.25000 0.25000 )
> 10 Ti 47.8670 tau(10) = ( 0.25000 0.75000 0.25000 )
> 11 Ti 47.8670 tau(11) = ( 0.75000 0.25000 0.25000 )
> 12 Ti 47.8670 tau(12) = ( 0.75000 0.75000 0.25000 )
> 13 O 16.0000 tau(13) = ( 0.00000 0.25000 0.25000 )
> 14 O 16.0000 tau(14) = ( 0.00000 0.75000 0.25000 )
> 15 O 16.0000 tau(15) = ( 0.50000 0.25000 0.25000 )
> 
=== message truncated ===


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